Quinomycin G

Details

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Internal ID 1f14cef2-cc0a-4657-b85c-82959a16c8f4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-3-methyl-2-[methyl-[(3S,6R,10R,13S,16R)-4,11,13-trimethyl-6-[methyl-[(2S)-2-[2-(quinoxaline-2-carbonylamino)prop-2-enoylamino]propanoyl]amino]-9-methylsulfanyl-2,5,12,15-tetraoxo-3-propan-2-yl-16-(quinoxaline-2-carbonylamino)-1-oxa-8-thia-4,11,14-triazacycloheptadecane-10-carbonyl]amino]butanoic acid
SMILES (Canonical) CC1C(=O)N(C(C(SCC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C2=NC3=CC=CC=C3N=C2)C(C)C)C)N(C)C(=O)C(C)NC(=O)C(=C)NC(=O)C4=NC5=CC=CC=C5N=C4)SC)C(=O)N(C)C(C(C)C)C(=O)O)C
SMILES (Isomeric) C[C@H]1C(=O)N([C@@H](C(SC[C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C2=NC3=CC=CC=C3N=C2)C(C)C)C)N(C)C(=O)[C@H](C)NC(=O)C(=C)NC(=O)C4=NC5=CC=CC=C5N=C4)SC)C(=O)N(C)[C@@H](C(C)C)C(=O)O)C
InChI InChI=1S/C51H64N12O12S2/c1-25(2)38(49(72)73)61(9)48(71)40-51(76-12)77-24-37(60(8)45(68)28(6)55-41(64)27(5)54-42(65)34-21-52-30-17-13-15-19-32(30)57-34)47(70)62(10)39(26(3)4)50(74)75-23-36(44(67)56-29(7)46(69)63(40)11)59-43(66)35-22-53-31-18-14-16-20-33(31)58-35/h13-22,25-26,28-29,36-40,51H,5,23-24H2,1-4,6-12H3,(H,54,65)(H,55,64)(H,56,67)(H,59,66)(H,72,73)/t28-,29-,36+,37-,38-,39-,40+,51?/m0/s1
InChI Key ADNJLVHPFULEDD-DBFOERGLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H64N12O12S2
Molecular Weight 1101.30 g/mol
Exact Mass 1100.42080787 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 3.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinomycin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.52% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.85% 85.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.47% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.68% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.47% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 91.15% 88.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.47% 93.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.31% 81.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.96% 98.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.03% 100.00%
CHEMBL5028 O14672 ADAM10 86.95% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.15% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.81% 96.47%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.16% 97.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.09% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.95% 99.17%
CHEMBL4208 P20618 Proteasome component C5 84.87% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.82% 85.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.22% 91.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.81% 96.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.47% 89.44%
CHEMBL4040 P28482 MAP kinase ERK2 83.32% 83.82%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.89% 88.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.32% 89.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.74% 97.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.30% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 80.15% 87.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586558
LOTUS LTS0158937
wikiData Q77508955